REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g07_1_E DATA FIRST_RESID 431 DATA SEQUENCE DGRLRVLKPE WFRGRDVLDL GCNVGHLTLS IACKWGPSRX VGLDIDSRLI DATA SEQUENCE HSARQNIXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXVP LDGADTSVFP NNVVFVTGNY VLDRDDLVEA QTPEYDVVLC DATA SEQUENCE LSLTKWVHLN WGDEGLKRXF RRIYRHLRPG GILVLEPQPW SSYGKRKTLT DATA SEQUENCE ETIYKNYYRI QLKPEQFSSY LTSPDVGFSS YELVXXXXXX XXXXXRPVYL DATA SEQUENCE FHKAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 431 D HA 0.000 nan 4.640 nan 0.000 0.175 431 D C 0.000 176.276 176.300 -0.040 0.000 2.045 431 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 431 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 432 G N 0.433 109.226 108.800 -0.013 0.000 2.469 432 G HA2 0.026 3.986 3.960 -0.001 0.000 0.219 432 G HA3 0.026 3.986 3.960 -0.001 0.000 0.219 432 G C 1.954 176.871 174.900 0.029 0.000 1.150 432 G CA 3.026 48.132 45.100 0.009 0.000 0.763 432 G HN 1.111 nan 8.290 nan 0.000 0.561 433 R N -0.224 120.298 120.500 0.037 0.000 2.189 433 R HA 0.390 4.730 4.340 -0.001 0.000 0.223 433 R C 2.850 179.210 176.300 0.101 0.000 1.092 433 R CA 1.758 57.903 56.100 0.075 0.000 0.989 433 R CB -1.636 28.716 30.300 0.086 0.000 0.876 433 R HN 0.925 nan 8.270 nan 0.000 0.457 434 L N -0.055 121.197 121.223 0.048 0.000 2.353 434 L HA 0.146 4.486 4.340 -0.001 0.000 0.220 434 L C 2.872 179.864 176.870 0.204 0.000 1.133 434 L CA 2.611 57.502 54.840 0.085 0.000 0.798 434 L CB -2.053 39.906 42.059 -0.167 0.000 0.922 434 L HN 0.745 nan 8.230 nan 0.000 0.445 435 R N -0.593 119.974 120.500 0.112 0.000 2.119 435 R HA 0.377 4.717 4.340 -0.001 0.000 0.222 435 R C 2.402 178.748 176.300 0.076 0.000 1.088 435 R CA 2.020 58.173 56.100 0.089 0.000 0.984 435 R CB -1.531 28.800 30.300 0.052 0.000 0.884 435 R HN 1.220 nan 8.270 nan 0.000 0.447 436 V N 0.402 120.374 119.914 0.097 0.000 2.649 436 V HA 0.354 4.473 4.120 -0.001 0.000 0.248 436 V C 1.468 177.618 176.094 0.094 0.000 1.054 436 V CA 0.610 62.969 62.300 0.097 0.000 1.073 436 V CB -0.262 31.637 31.823 0.126 0.000 0.699 436 V HN 0.397 nan 8.190 nan 0.000 0.463 437 L N 1.569 122.891 121.223 0.165 0.000 2.439 437 L HA 0.511 4.851 4.340 -0.001 0.000 0.269 437 L C 0.602 177.236 176.870 -0.394 0.000 1.179 437 L CA 0.287 55.210 54.840 0.138 0.000 0.828 437 L CB 0.502 42.865 42.059 0.508 0.000 1.106 437 L HN 0.343 nan 8.230 nan 0.000 0.467 438 K N 3.453 123.098 120.400 -1.258 0.000 2.265 438 K HA 0.401 4.720 4.320 -0.001 0.000 0.267 438 K C -2.243 173.613 176.600 -1.240 0.000 0.994 438 K CA -1.768 53.655 56.287 -1.441 0.000 0.860 438 K CB 0.880 32.227 32.500 -1.923 0.000 1.099 438 K HN 0.335 nan 8.250 nan 0.000 0.448 439 P HA -0.303 nan 4.420 nan 0.000 0.216 439 P C 1.199 178.208 177.300 -0.485 0.000 1.153 439 P CA 1.654 63.921 63.100 -1.389 0.000 0.858 439 P CB 0.390 31.328 31.700 -1.270 0.000 0.789 440 E N -1.115 118.831 120.200 -0.422 0.000 2.267 440 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 440 E C 1.516 178.120 176.600 0.008 0.000 0.998 440 E CA 1.142 57.445 56.400 -0.162 0.000 0.830 440 E CB -1.297 28.327 29.700 -0.126 0.000 0.751 440 E HN 0.339 nan 8.360 nan 0.000 0.491 441 W N 0.217 121.397 121.300 -0.201 0.000 2.392 441 W HA -0.004 4.655 4.660 -0.001 0.000 0.279 441 W C 1.780 178.008 176.519 -0.486 0.000 1.225 441 W CA 0.507 57.605 57.345 -0.411 0.000 1.233 441 W CB -0.936 28.103 29.460 -0.702 0.000 1.122 441 W HN 0.111 nan 8.180 nan 0.000 0.561 442 F N -1.130 118.929 119.950 0.182 0.000 2.490 442 F HA 0.240 4.766 4.527 -0.001 0.000 0.280 442 F C 1.371 177.254 175.800 0.139 0.000 1.030 442 F CA -0.547 57.568 58.000 0.192 0.000 1.367 442 F CB -1.038 38.139 39.000 0.294 0.000 1.131 442 F HN -0.515 nan 8.300 nan 0.000 0.632 443 R N 1.168 121.839 120.500 0.286 0.000 2.614 443 R HA 0.165 4.505 4.340 -0.001 0.000 0.335 443 R C 1.044 177.425 176.300 0.134 0.000 0.859 443 R CA 1.182 57.393 56.100 0.185 0.000 1.123 443 R CB -0.696 29.662 30.300 0.097 0.000 0.887 443 R HN 0.589 nan 8.270 nan 0.000 0.407 444 G N 3.188 112.068 108.800 0.134 0.000 2.162 444 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 444 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 444 G C -0.046 174.909 174.900 0.091 0.000 0.976 444 G CA 0.049 45.207 45.100 0.096 0.000 0.655 444 G HN 0.525 nan 8.290 nan 0.000 0.533 445 R N 0.247 120.820 120.500 0.122 0.000 2.782 445 R HA 0.550 4.890 4.340 -0.001 0.000 0.258 445 R C -0.980 175.397 176.300 0.128 0.000 1.055 445 R CA -0.828 55.335 56.100 0.104 0.000 1.065 445 R CB 0.597 30.951 30.300 0.091 0.000 1.172 445 R HN 0.130 nan 8.270 nan 0.000 0.510 446 D N 0.982 121.449 120.400 0.112 0.000 2.232 446 D HA 0.325 4.965 4.640 -0.001 0.000 0.242 446 D C -0.545 175.929 176.300 0.290 0.000 1.093 446 D CA -0.280 53.816 54.000 0.161 0.000 0.845 446 D CB 1.731 42.555 40.800 0.040 0.000 1.124 446 D HN 0.027 nan 8.370 nan 0.000 0.467 447 V N 2.685 122.792 119.914 0.322 0.000 2.588 447 V HA 0.343 4.462 4.120 -0.001 0.000 0.304 447 V C -0.568 175.511 176.094 -0.024 0.000 1.042 447 V CA -0.966 61.457 62.300 0.205 0.000 0.877 447 V CB 2.075 34.063 31.823 0.276 0.000 0.996 447 V HN 0.295 nan 8.190 nan 0.000 0.425 448 L N 3.685 124.683 121.223 -0.376 0.000 2.294 448 L HA 0.644 4.984 4.340 -0.001 0.000 0.283 448 L C -0.550 176.137 176.870 -0.304 0.000 1.015 448 L CA -0.013 54.440 54.840 -0.645 0.000 0.831 448 L CB 1.276 42.535 42.059 -1.333 0.000 1.217 448 L HN 0.700 nan 8.230 nan 0.000 0.420 449 D N 5.278 125.572 120.400 -0.176 0.000 2.428 449 D HA 0.236 4.876 4.640 -0.001 0.000 0.221 449 D C -0.506 175.734 176.300 -0.100 0.000 1.123 449 D CA -0.044 53.912 54.000 -0.073 0.000 0.869 449 D CB 0.316 41.121 40.800 0.009 0.000 1.032 449 D HN 0.523 nan 8.370 nan 0.000 0.506 450 L N 3.041 124.176 121.223 -0.146 0.000 2.367 450 L HA 0.356 4.696 4.340 -0.001 0.000 0.275 450 L C 1.413 178.254 176.870 -0.049 0.000 1.129 450 L CA -0.374 54.362 54.840 -0.174 0.000 0.839 450 L CB 1.015 42.904 42.059 -0.282 0.000 1.133 450 L HN 0.695 nan 8.230 nan 0.000 0.453 451 G N 2.524 111.312 108.800 -0.021 0.000 2.367 451 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.295 451 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.295 451 G C 0.706 175.625 174.900 0.033 0.000 1.019 451 G CA 0.180 45.293 45.100 0.022 0.000 1.224 451 G HN 1.010 nan 8.290 nan 0.000 0.510 452 C N -0.424 118.903 119.300 0.046 0.000 2.594 452 C HA 0.319 4.778 4.460 -0.001 0.000 0.265 452 C C 1.613 176.629 174.990 0.044 0.000 1.351 452 C CA 0.156 59.219 59.018 0.075 0.000 1.744 452 C CB -1.309 26.528 27.740 0.162 0.000 1.890 452 C HN 1.115 nan 8.230 nan 0.000 0.551 453 N N 1.018 119.721 118.700 0.006 0.000 1.191 453 N HA -0.266 4.473 4.740 -0.001 0.000 0.120 453 N C 0.867 176.333 175.510 -0.073 0.000 0.826 453 N CA 2.973 56.002 53.050 -0.035 0.000 0.876 453 N CB -0.961 37.509 38.487 -0.028 0.000 1.050 453 N HN 0.830 nan 8.380 nan 0.000 0.603 454 V N -1.386 118.479 119.914 -0.083 0.000 3.510 454 V HA 0.359 4.478 4.120 -0.001 0.000 0.270 454 V C 1.666 177.667 176.094 -0.155 0.000 1.201 454 V CA 1.484 63.702 62.300 -0.137 0.000 1.166 454 V CB -0.606 31.158 31.823 -0.099 0.000 0.825 454 V HN 1.213 nan 8.190 nan 0.000 0.484 455 G N -0.940 107.829 108.800 -0.053 0.000 2.155 455 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.257 455 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.257 455 G C 0.695 175.653 174.900 0.096 0.000 0.983 455 G CA 1.380 46.538 45.100 0.096 0.000 0.676 455 G HN 1.358 nan 8.290 nan 0.000 0.528 456 H N -0.974 118.105 119.070 0.015 0.000 2.319 456 H HA 0.114 4.670 4.556 -0.001 0.000 0.297 456 H C 2.720 178.030 175.328 -0.030 0.000 1.097 456 H CA 2.226 58.268 56.048 -0.010 0.000 1.285 456 H CB -0.286 29.458 29.762 -0.031 0.000 1.368 456 H HN 0.779 nan 8.280 nan 0.000 0.495 457 L N 0.860 122.069 121.223 -0.024 0.000 2.056 457 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 457 L C 2.748 179.575 176.870 -0.072 0.000 1.078 457 L CA 2.536 57.336 54.840 -0.067 0.000 0.749 457 L CB -0.786 41.256 42.059 -0.028 0.000 0.901 457 L HN 0.577 nan 8.230 nan 0.000 0.433 458 T N -0.034 114.536 114.554 0.026 0.000 2.665 458 T HA -0.255 4.094 4.350 -0.001 0.000 0.268 458 T C 1.948 176.660 174.700 0.020 0.000 1.035 458 T CA 2.085 64.216 62.100 0.052 0.000 1.151 458 T CB -0.462 68.527 68.868 0.201 0.000 0.862 458 T HN 0.300 nan 8.240 nan 0.000 0.438 459 L N 0.632 121.897 121.223 0.070 0.000 2.056 459 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 459 L C 2.937 179.666 176.870 -0.236 0.000 1.078 459 L CA 0.998 55.861 54.840 0.037 0.000 0.749 459 L CB -0.666 41.463 42.059 0.117 0.000 0.901 459 L HN 0.237 nan 8.230 nan 0.000 0.433 460 S N 0.219 115.763 115.700 -0.260 0.000 2.368 460 S HA -0.118 4.352 4.470 -0.001 0.000 0.225 460 S C 1.964 176.227 174.600 -0.561 0.000 1.030 460 S CA 1.249 59.203 58.200 -0.409 0.000 0.999 460 S CB -0.200 62.776 63.200 -0.374 0.000 0.844 460 S HN 0.288 nan 8.310 nan 0.000 0.459 461 I N 1.507 121.776 120.570 -0.502 0.000 2.286 461 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 461 I C 2.745 178.699 176.117 -0.271 0.000 1.104 461 I CA 0.991 61.965 61.300 -0.544 0.000 1.397 461 I CB -0.607 37.114 38.000 -0.464 0.000 1.072 461 I HN 0.256 nan 8.210 nan 0.000 0.417 462 A N -0.024 122.699 122.820 -0.162 0.000 1.908 462 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 462 A C 2.525 180.061 177.584 -0.080 0.000 1.181 462 A CA 2.097 54.135 52.037 0.002 0.000 0.627 462 A CB -1.210 17.886 19.000 0.161 0.000 0.818 462 A HN 0.619 nan 8.150 nan 0.000 0.445 463 C N -0.882 118.133 119.300 -0.475 0.000 2.675 463 C HA 0.162 4.621 4.460 -0.001 0.000 0.285 463 C C 3.186 177.981 174.990 -0.325 0.000 1.282 463 C CA 2.624 61.240 59.018 -0.670 0.000 1.708 463 C CB -1.019 26.061 27.740 -1.101 0.000 2.134 463 C HN 0.638 nan 8.230 nan 0.000 0.494 464 K N -1.067 119.088 120.400 -0.409 0.000 2.063 464 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 464 K C 1.468 178.039 176.600 -0.048 0.000 1.048 464 K CA 1.980 58.065 56.287 -0.337 0.000 0.928 464 K CB -0.936 31.174 32.500 -0.650 0.000 0.713 464 K HN 0.858 nan 8.250 nan 0.000 0.442 465 W N -0.321 120.922 121.300 -0.096 0.000 3.005 465 W HA 0.452 5.112 4.660 -0.000 0.000 0.374 465 W C 0.940 177.474 176.519 0.025 0.000 1.076 465 W CA -0.468 56.856 57.345 -0.035 0.000 1.794 465 W CB -0.756 28.674 29.460 -0.050 0.000 1.113 465 W HN 0.506 nan 8.180 nan 0.000 0.584 466 G N 2.918 111.839 108.800 0.201 0.000 2.352 466 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.283 466 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.283 466 G C -2.550 172.462 174.900 0.187 0.000 0.946 466 G CA -0.670 44.530 45.100 0.167 0.000 1.317 466 G HN -0.050 nan 8.290 nan 0.000 0.478 467 P HA 0.245 nan 4.420 nan 0.000 0.275 467 P C 1.234 178.620 177.300 0.143 0.000 1.228 467 P CA 0.180 63.404 63.100 0.206 0.000 0.786 467 P CB 1.080 32.920 31.700 0.234 0.000 0.927 468 S N 2.335 118.107 115.700 0.119 0.000 2.399 468 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 468 S C 0.912 175.555 174.600 0.070 0.000 1.022 468 S CA 0.793 59.042 58.200 0.081 0.000 0.983 468 S CB -0.138 63.097 63.200 0.059 0.000 0.803 468 S HN 0.521 nan 8.310 nan 0.000 0.480 472 G N 3.442 112.132 108.800 -0.183 0.000 2.335 472 G HA2 0.652 4.612 3.960 -0.001 0.000 0.314 472 G HA3 0.652 4.612 3.960 -0.001 0.000 0.314 472 G C -1.203 173.789 174.900 0.153 0.000 1.129 472 G CA -0.443 44.679 45.100 0.036 0.000 0.912 472 G HN 0.661 nan 8.290 nan 0.000 0.443 473 L N 2.333 123.598 121.223 0.071 0.000 2.329 473 L HA 0.741 5.081 4.340 -0.001 0.000 0.279 473 L C -0.850 176.060 176.870 0.066 0.000 1.014 473 L CA -0.668 54.214 54.840 0.069 0.000 0.814 473 L CB 2.081 44.144 42.059 0.006 0.000 1.257 473 L HN 0.463 nan 8.230 nan 0.000 0.424 474 D N 3.180 123.626 120.400 0.076 0.000 2.661 474 D HA 0.193 4.832 4.640 -0.001 0.000 0.228 474 D C 0.419 176.752 176.300 0.055 0.000 1.210 474 D CA -0.422 53.610 54.000 0.052 0.000 0.826 474 D CB 2.406 43.225 40.800 0.032 0.000 1.542 474 D HN 0.693 nan 8.370 nan 0.000 0.447 475 I N 0.763 121.366 120.570 0.055 0.000 2.761 475 I HA -0.082 4.087 4.170 -0.001 0.000 0.261 475 I C 0.159 176.306 176.117 0.049 0.000 1.198 475 I CA 0.752 62.093 61.300 0.068 0.000 1.482 475 I CB 0.335 38.403 38.000 0.113 0.000 1.100 475 I HN 0.206 nan 8.210 nan 0.000 0.445 476 D N -0.236 120.179 120.400 0.024 0.000 2.373 476 D HA 0.079 4.718 4.640 -0.001 0.000 0.227 476 D C 1.158 177.461 176.300 0.006 0.000 1.091 476 D CA 0.015 54.017 54.000 0.005 0.000 0.840 476 D CB 1.546 42.331 40.800 -0.026 0.000 1.060 476 D HN 0.177 nan 8.370 nan 0.000 0.502 477 S N 4.015 119.722 115.700 0.012 0.000 2.447 477 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 477 S C 1.674 176.285 174.600 0.019 0.000 1.006 477 S CA 0.472 58.684 58.200 0.021 0.000 0.957 477 S CB 0.012 63.225 63.200 0.021 0.000 0.773 477 S HN 0.481 nan 8.310 nan 0.000 0.507 478 R N 0.983 121.481 120.500 -0.004 0.000 2.073 478 R HA 0.107 4.447 4.340 -0.001 0.000 0.234 478 R C 2.350 178.653 176.300 0.005 0.000 1.134 478 R CA 1.683 57.779 56.100 -0.006 0.000 0.952 478 R CB -0.714 29.568 30.300 -0.030 0.000 0.850 478 R HN 0.415 nan 8.270 nan 0.000 0.433 479 L N 0.445 121.652 121.223 -0.027 0.000 2.046 479 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 479 L C 2.392 179.200 176.870 -0.103 0.000 1.077 479 L CA 0.918 55.721 54.840 -0.061 0.000 0.747 479 L CB -0.568 41.451 42.059 -0.067 0.000 0.896 479 L HN 0.172 nan 8.230 nan 0.000 0.432 480 I N -0.110 120.415 120.570 -0.074 0.000 2.208 480 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 480 I C 2.566 178.602 176.117 -0.135 0.000 1.097 480 I CA 1.838 63.065 61.300 -0.122 0.000 1.363 480 I CB -1.236 36.764 38.000 0.001 0.000 1.051 480 I HN 0.378 nan 8.210 nan 0.000 0.413 481 H N 0.778 119.782 119.070 -0.110 0.000 2.319 481 H HA -0.177 4.379 4.556 -0.001 0.000 0.299 481 H C 2.564 177.819 175.328 -0.121 0.000 1.092 481 H CA 2.382 58.377 56.048 -0.089 0.000 1.302 481 H CB 0.006 29.735 29.762 -0.056 0.000 1.373 481 H HN 0.244 nan 8.280 nan 0.000 0.497 482 S N -0.467 115.186 115.700 -0.080 0.000 2.399 482 S HA -0.145 4.325 4.470 -0.001 0.000 0.231 482 S C 2.353 176.803 174.600 -0.250 0.000 1.022 482 S CA 1.100 59.217 58.200 -0.138 0.000 0.983 482 S CB -0.684 62.475 63.200 -0.067 0.000 0.803 482 S HN 0.611 nan 8.310 nan 0.000 0.480 483 A N 1.824 124.415 122.820 -0.381 0.000 1.930 483 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 483 A C 2.322 179.561 177.584 -0.576 0.000 1.175 483 A CA 1.159 52.805 52.037 -0.652 0.000 0.627 483 A CB -0.556 17.673 19.000 -1.285 0.000 0.815 483 A HN 0.644 nan 8.150 nan 0.000 0.443 484 R N -0.720 119.519 120.500 -0.435 0.000 2.115 484 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 484 R C 2.029 178.239 176.300 -0.150 0.000 1.111 484 R CA 1.190 57.194 56.100 -0.160 0.000 0.976 484 R CB -0.202 30.029 30.300 -0.114 0.000 0.870 484 R HN 0.494 nan 8.270 nan 0.000 0.445 485 Q N 0.347 120.002 119.800 -0.242 0.000 2.297 485 Q HA -0.021 4.319 4.340 -0.001 0.000 0.204 485 Q C 0.661 176.603 176.000 -0.097 0.000 0.962 485 Q CA 0.801 56.494 55.803 -0.183 0.000 0.879 485 Q CB -0.123 28.483 28.738 -0.221 0.000 0.947 485 Q HN 0.238 nan 8.270 nan 0.000 0.462 486 N N 0.603 119.247 118.700 -0.092 0.000 2.416 486 N HA 0.140 4.880 4.740 -0.001 0.000 0.215 486 N C 0.121 175.652 175.510 0.036 0.000 1.208 486 N CA 0.241 53.270 53.050 -0.035 0.000 0.834 486 N CB 0.139 38.595 38.487 -0.052 0.000 1.072 486 N HN 0.299 nan 8.380 nan 0.000 0.472 540 P HA 0.466 nan 4.420 nan 0.000 0.269 540 P C 0.987 178.289 177.300 0.004 0.000 1.209 540 P CA -0.174 62.929 63.100 0.006 0.000 0.776 540 P CB 0.720 32.411 31.700 -0.015 0.000 0.876 541 L N 0.576 121.802 121.223 0.004 0.000 2.093 541 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 541 L C 0.735 177.603 176.870 -0.002 0.000 1.085 541 L CA 1.477 56.319 54.840 0.003 0.000 0.755 541 L CB -0.590 41.471 42.059 0.004 0.000 0.904 541 L HN 0.613 nan 8.230 nan 0.000 0.435 542 D N -4.429 115.967 120.400 -0.006 0.000 2.918 542 D HA 0.040 4.679 4.640 -0.001 0.000 0.342 542 D C 0.621 176.912 176.300 -0.015 0.000 1.403 542 D CA 0.018 54.012 54.000 -0.010 0.000 0.776 542 D CB 0.076 40.872 40.800 -0.007 0.000 1.365 542 D HN -0.168 nan 8.370 nan 0.000 0.468 543 G N -0.657 108.133 108.800 -0.016 0.000 2.498 543 G HA2 0.124 4.084 3.960 -0.001 0.000 0.219 543 G HA3 0.124 4.084 3.960 -0.001 0.000 0.219 543 G C 1.174 176.065 174.900 -0.015 0.000 1.119 543 G CA 1.025 46.114 45.100 -0.019 0.000 0.766 543 G HN 0.799 nan 8.290 nan 0.000 0.552 544 A N -0.269 122.545 122.820 -0.010 0.000 2.208 544 A HA 0.219 4.539 4.320 -0.001 0.000 0.209 544 A C 0.846 178.426 177.584 -0.006 0.000 1.161 544 A CA 0.551 52.583 52.037 -0.007 0.000 0.782 544 A CB 0.117 19.114 19.000 -0.005 0.000 0.816 544 A HN 0.233 nan 8.150 nan 0.000 0.477 545 D N 0.438 120.833 120.400 -0.007 0.000 2.473 545 D HA 0.264 4.903 4.640 -0.001 0.000 0.226 545 D C 0.680 176.976 176.300 -0.007 0.000 1.089 545 D CA 0.311 54.309 54.000 -0.003 0.000 0.883 545 D CB 0.645 41.445 40.800 0.000 0.000 1.029 545 D HN 0.121 nan 8.370 nan 0.000 0.517 546 T N -0.737 113.814 114.554 -0.005 0.000 3.223 546 T HA 0.067 4.417 4.350 -0.001 0.000 0.259 546 T C 1.354 176.059 174.700 0.008 0.000 1.015 546 T CA 0.001 62.096 62.100 -0.008 0.000 0.908 546 T CB -0.116 68.744 68.868 -0.013 0.000 1.054 546 T HN 0.180 nan 8.240 nan 0.000 0.567 547 S N 0.079 115.791 115.700 0.019 0.000 2.524 547 S HA 0.303 4.773 4.470 -0.001 0.000 0.216 547 S C 0.415 175.049 174.600 0.057 0.000 0.987 547 S CA -0.375 57.847 58.200 0.036 0.000 0.909 547 S CB -0.067 63.153 63.200 0.033 0.000 0.781 547 S HN 0.321 nan 8.310 nan 0.000 0.521 548 V N 1.924 121.870 119.914 0.053 0.000 2.680 548 V HA 0.486 4.605 4.120 -0.001 0.000 0.309 548 V C -0.444 175.710 176.094 0.101 0.000 1.052 548 V CA -1.282 61.071 62.300 0.087 0.000 0.908 548 V CB 1.442 33.308 31.823 0.073 0.000 1.001 548 V HN 0.455 nan 8.190 nan 0.000 0.431 549 F N 6.762 126.714 119.950 0.003 0.000 2.629 549 F HA 0.230 4.756 4.527 -0.001 0.000 0.377 549 F C -1.432 174.365 175.800 -0.005 0.000 1.101 549 F CA -0.909 57.087 58.000 -0.007 0.000 1.301 549 F CB 1.129 40.121 39.000 -0.014 0.000 1.062 549 F HN 0.371 nan 8.300 nan 0.000 0.583 550 P HA 0.096 nan 4.420 nan 0.000 0.262 550 P C -0.026 176.991 177.300 -0.472 0.000 1.304 550 P CA 0.422 62.828 63.100 -1.158 0.000 0.859 550 P CB 0.183 31.283 31.700 -1.000 0.000 1.310 551 N N 0.949 119.511 118.700 -0.231 0.000 2.461 551 N HA -0.044 4.695 4.740 -0.001 0.000 0.188 551 N C 0.953 176.417 175.510 -0.077 0.000 1.134 551 N CA 0.446 53.420 53.050 -0.127 0.000 0.878 551 N CB -0.548 37.895 38.487 -0.074 0.000 0.972 551 N HN 0.282 nan 8.380 nan 0.000 0.456 552 N N -0.336 118.332 118.700 -0.053 0.000 2.230 552 N HA 0.025 4.764 4.740 -0.001 0.000 0.202 552 N C -0.273 175.227 175.510 -0.016 0.000 1.119 552 N CA -0.140 52.910 53.050 0.000 0.000 0.851 552 N CB 0.326 38.851 38.487 0.064 0.000 0.990 552 N HN -0.056 nan 8.380 nan 0.000 0.497 553 V N 0.442 120.306 119.914 -0.084 0.000 2.656 553 V HA 0.762 4.882 4.120 -0.001 0.000 0.307 553 V C -0.882 175.067 176.094 -0.241 0.000 1.051 553 V CA -0.759 61.445 62.300 -0.160 0.000 0.893 553 V CB 1.875 33.615 31.823 -0.139 0.000 0.999 553 V HN 0.137 nan 8.190 nan 0.000 0.426 554 V N 3.735 123.451 119.914 -0.329 0.000 3.159 554 V HA 0.762 4.882 4.120 -0.001 0.000 0.308 554 V C -1.526 174.280 176.094 -0.481 0.000 1.190 554 V CA -0.883 61.245 62.300 -0.287 0.000 1.037 554 V CB 2.160 33.930 31.823 -0.089 0.000 1.060 554 V HN 0.734 nan 8.190 nan 0.000 0.437 555 F N 0.963 120.925 119.950 0.021 0.000 2.532 555 F HA 0.875 5.401 4.527 -0.000 0.000 0.321 555 F C -0.133 175.684 175.800 0.029 0.000 1.089 555 F CA -0.842 57.171 58.000 0.021 0.000 0.926 555 F CB 2.452 41.459 39.000 0.011 0.000 1.168 555 F HN 0.480 nan 8.300 nan 0.000 0.459 556 V N 1.015 121.061 119.914 0.220 0.000 2.789 556 V HA 0.498 4.618 4.120 -0.001 0.000 0.311 556 V C -0.496 175.676 176.094 0.129 0.000 1.073 556 V CA -0.893 61.494 62.300 0.145 0.000 0.921 556 V CB 2.137 34.030 31.823 0.115 0.000 1.009 556 V HN 0.760 nan 8.190 nan 0.000 0.426 557 T N 2.789 117.403 114.554 0.101 0.000 2.799 557 T HA 0.766 5.116 4.350 -0.001 0.000 0.286 557 T C 0.267 175.012 174.700 0.076 0.000 0.973 557 T CA -0.011 62.137 62.100 0.080 0.000 1.035 557 T CB 1.266 70.173 68.868 0.065 0.000 0.932 557 T HN 1.323 nan 8.240 nan 0.000 0.469 558 G N 2.153 110.998 108.800 0.074 0.000 2.377 558 G HA2 0.357 4.317 3.960 -0.001 0.000 0.297 558 G HA3 0.357 4.317 3.960 -0.001 0.000 0.297 558 G C -1.670 173.270 174.900 0.066 0.000 1.547 558 G CA -0.987 44.154 45.100 0.070 0.000 0.833 558 G HN 0.566 nan 8.290 nan 0.000 0.583 559 N N -0.034 118.685 118.700 0.032 0.000 2.439 559 N HA 0.218 4.957 4.740 -0.001 0.000 0.249 559 N C 0.447 175.928 175.510 -0.048 0.000 1.003 559 N CA -0.823 52.209 53.050 -0.029 0.000 0.942 559 N CB 0.911 39.352 38.487 -0.077 0.000 1.115 559 N HN 0.497 nan 8.380 nan 0.000 0.505 560 Y N 3.486 123.688 120.300 -0.164 0.000 2.497 560 Y HA 0.087 4.637 4.550 -0.001 0.000 0.292 560 Y C 0.205 175.976 175.900 -0.214 0.000 1.137 560 Y CA 0.595 58.613 58.100 -0.138 0.000 1.285 560 Y CB 0.378 38.781 38.460 -0.094 0.000 0.991 560 Y HN 0.298 nan 8.280 nan 0.000 0.556 561 V N 3.389 123.086 119.914 -0.363 0.000 2.427 561 V HA 0.074 4.193 4.120 -0.001 0.000 0.268 561 V C 0.152 176.005 176.094 -0.402 0.000 1.046 561 V CA -0.587 61.416 62.300 -0.495 0.000 0.970 561 V CB 0.390 31.689 31.823 -0.874 0.000 1.001 561 V HN 0.065 nan 8.190 nan 0.000 0.476 562 L N 3.056 124.086 121.223 -0.323 0.000 2.375 562 L HA 0.403 4.743 4.340 -0.001 0.000 0.271 562 L C 1.660 178.431 176.870 -0.166 0.000 1.107 562 L CA 0.389 55.094 54.840 -0.224 0.000 0.806 562 L CB 0.629 42.564 42.059 -0.207 0.000 1.146 562 L HN 0.779 nan 8.230 nan 0.000 0.447 563 D N 2.745 123.080 120.400 -0.107 0.000 2.178 563 D HA -0.027 4.612 4.640 -0.001 0.000 0.202 563 D C 0.901 177.178 176.300 -0.039 0.000 0.974 563 D CA 1.055 55.022 54.000 -0.055 0.000 0.841 563 D CB 0.047 40.834 40.800 -0.022 0.000 0.953 563 D HN 0.615 nan 8.370 nan 0.000 0.478 564 R N -1.052 119.418 120.500 -0.049 0.000 2.837 564 R HA 0.435 4.774 4.340 -0.001 0.000 0.271 564 R C -0.229 176.046 176.300 -0.042 0.000 0.993 564 R CA -0.625 55.455 56.100 -0.033 0.000 0.931 564 R CB 1.634 31.920 30.300 -0.023 0.000 1.206 564 R HN -0.106 nan 8.270 nan 0.000 0.474 565 D N 1.020 121.405 120.400 -0.026 0.000 2.178 565 D HA -0.159 4.480 4.640 -0.001 0.000 0.202 565 D C 1.172 177.456 176.300 -0.027 0.000 0.974 565 D CA 1.519 55.504 54.000 -0.024 0.000 0.841 565 D CB 0.004 40.800 40.800 -0.006 0.000 0.953 565 D HN 0.620 nan 8.370 nan 0.000 0.478 566 D N 0.680 121.066 120.400 -0.024 0.000 2.183 566 D HA -0.133 4.507 4.640 -0.001 0.000 0.203 566 D C 2.262 178.540 176.300 -0.036 0.000 0.969 566 D CA 0.365 54.351 54.000 -0.024 0.000 0.842 566 D CB -0.755 40.034 40.800 -0.017 0.000 0.957 566 D HN 0.242 nan 8.370 nan 0.000 0.484 567 L N 0.377 121.571 121.223 -0.048 0.000 1.994 567 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 567 L C 2.792 179.610 176.870 -0.087 0.000 1.071 567 L CA 0.865 55.664 54.840 -0.067 0.000 0.745 567 L CB -0.494 41.519 42.059 -0.077 0.000 0.892 567 L HN -0.045 nan 8.230 nan 0.000 0.431 568 V N -0.187 119.671 119.914 -0.093 0.000 2.317 568 V HA -0.310 3.810 4.120 -0.001 0.000 0.251 568 V C 2.319 178.370 176.094 -0.071 0.000 1.065 568 V CA 1.961 64.198 62.300 -0.104 0.000 1.049 568 V CB -0.509 31.266 31.823 -0.079 0.000 0.651 568 V HN 0.399 nan 8.190 nan 0.000 0.450 569 E N -0.385 119.789 120.200 -0.044 0.000 2.482 569 E HA 0.067 4.416 4.350 -0.001 0.000 0.196 569 E C 1.906 178.489 176.600 -0.029 0.000 1.047 569 E CA 0.760 57.147 56.400 -0.022 0.000 0.869 569 E CB -0.190 29.503 29.700 -0.012 0.000 0.836 569 E HN 0.592 nan 8.360 nan 0.000 0.520 570 A N -0.164 122.627 122.820 -0.048 0.000 2.178 570 A HA 0.049 4.369 4.320 -0.001 0.000 0.211 570 A C 1.153 178.697 177.584 -0.066 0.000 1.157 570 A CA -0.080 51.927 52.037 -0.049 0.000 0.780 570 A CB -0.109 18.861 19.000 -0.050 0.000 0.828 570 A HN 0.141 nan 8.150 nan 0.000 0.476 571 Q N 1.829 121.571 119.800 -0.097 0.000 2.289 571 Q HA 0.318 4.658 4.340 -0.001 0.000 0.273 571 Q C 0.154 176.102 176.000 -0.087 0.000 1.029 571 Q CA 0.662 56.377 55.803 -0.146 0.000 0.896 571 Q CB 0.292 28.886 28.738 -0.242 0.000 1.182 571 Q HN 0.475 nan 8.270 nan 0.000 0.385 572 T N 2.353 116.865 114.554 -0.069 0.000 2.945 572 T HA 0.726 5.075 4.350 -0.001 0.000 0.286 572 T C -2.468 172.263 174.700 0.051 0.000 1.025 572 T CA -2.375 59.718 62.100 -0.012 0.000 1.039 572 T CB 1.322 70.185 68.868 -0.008 0.000 1.068 572 T HN 0.426 nan 8.240 nan 0.000 0.497 573 P HA 0.316 nan 4.420 nan 0.000 0.271 573 P C -0.029 177.326 177.300 0.093 0.000 1.216 573 P CA -0.154 63.009 63.100 0.104 0.000 0.776 573 P CB 0.573 32.282 31.700 0.015 0.000 0.881 574 E N 0.420 120.678 120.200 0.096 0.000 2.653 574 E HA 0.096 4.446 4.350 -0.001 0.000 0.218 574 E C -0.436 175.850 176.600 -0.523 0.000 0.911 574 E CA 0.098 56.361 56.400 -0.227 0.000 1.355 574 E CB 0.339 29.849 29.700 -0.316 0.000 1.314 574 E HN 0.442 nan 8.360 nan 0.000 0.686 575 Y N 0.159 120.413 120.300 -0.076 0.000 2.570 575 Y HA 0.270 4.820 4.550 -0.001 0.000 0.345 575 Y C 0.810 176.672 175.900 -0.064 0.000 1.014 575 Y CA -0.888 57.155 58.100 -0.095 0.000 1.063 575 Y CB 1.398 39.752 38.460 -0.175 0.000 1.272 575 Y HN -0.192 nan 8.280 nan 0.000 0.477 576 D N 0.220 120.693 120.400 0.120 0.000 2.338 576 D HA 0.144 4.784 4.640 -0.001 0.000 0.208 576 D C -0.579 175.724 176.300 0.006 0.000 0.997 576 D CA 0.939 54.964 54.000 0.041 0.000 0.880 576 D CB 1.048 41.866 40.800 0.030 0.000 0.980 576 D HN 0.117 nan 8.370 nan 0.000 0.509 577 V N 1.295 121.227 119.914 0.030 0.000 2.733 577 V HA 0.325 4.445 4.120 -0.001 0.000 0.306 577 V C -0.476 175.596 176.094 -0.037 0.000 1.084 577 V CA -0.856 61.418 62.300 -0.044 0.000 0.905 577 V CB 2.954 34.721 31.823 -0.093 0.000 1.010 577 V HN -0.280 nan 8.190 nan 0.000 0.424 578 V N 5.471 125.346 119.914 -0.064 0.000 2.487 578 V HA 0.498 4.617 4.120 -0.001 0.000 0.298 578 V C -0.315 175.763 176.094 -0.028 0.000 1.028 578 V CA -0.547 61.692 62.300 -0.102 0.000 0.860 578 V CB 1.925 33.681 31.823 -0.111 0.000 0.991 578 V HN 0.654 nan 8.190 nan 0.000 0.427 579 L N 4.335 125.553 121.223 -0.008 0.000 2.264 579 L HA 0.456 4.796 4.340 -0.001 0.000 0.289 579 L C -0.184 176.700 176.870 0.024 0.000 1.044 579 L CA -0.138 54.744 54.840 0.070 0.000 0.807 579 L CB 1.263 43.402 42.059 0.133 0.000 1.192 579 L HN 0.741 nan 8.230 nan 0.000 0.425 580 C N 6.283 125.624 119.300 0.068 0.000 2.816 580 C HA 0.509 4.968 4.460 -0.001 0.000 0.255 580 C C -0.563 174.508 174.990 0.135 0.000 1.141 580 C CA -0.485 58.578 59.018 0.075 0.000 1.554 580 C CB -0.510 27.279 27.740 0.081 0.000 1.778 580 C HN 0.552 nan 8.230 nan 0.000 0.429 581 L N 4.078 125.381 121.223 0.134 0.000 2.287 581 L HA 0.490 4.830 4.340 -0.001 0.000 0.287 581 L C 1.137 178.109 176.870 0.169 0.000 1.022 581 L CA 0.679 55.615 54.840 0.161 0.000 0.814 581 L CB 1.328 43.476 42.059 0.149 0.000 1.217 581 L HN 0.742 nan 8.230 nan 0.000 0.420 582 S N 2.171 117.987 115.700 0.192 0.000 3.641 582 S HA -0.201 4.269 4.470 -0.001 0.000 0.346 582 S C 0.834 175.595 174.600 0.269 0.000 1.074 582 S CA 1.125 59.451 58.200 0.211 0.000 1.026 582 S CB -1.058 62.266 63.200 0.205 0.000 0.908 582 S HN 0.646 nan 8.310 nan 0.000 0.479 583 L N 0.546 121.908 121.223 0.233 0.000 2.653 583 L HA 0.176 4.516 4.340 -0.001 0.000 0.230 583 L C 2.247 179.243 176.870 0.210 0.000 1.055 583 L CA 1.707 56.705 54.840 0.263 0.000 0.880 583 L CB -0.618 41.543 42.059 0.171 0.000 1.195 583 L HN 0.474 nan 8.230 nan 0.000 0.492 584 T N -1.969 112.677 114.554 0.152 0.000 2.699 584 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 584 T C 2.006 176.768 174.700 0.103 0.000 1.036 584 T CA 2.208 64.365 62.100 0.096 0.000 1.147 584 T CB -0.927 68.052 68.868 0.185 0.000 0.862 584 T HN 0.373 nan 8.240 nan 0.000 0.446 585 K N 0.847 121.219 120.400 -0.045 0.000 2.002 585 K HA -0.019 4.300 4.320 -0.001 0.000 0.209 585 K C 1.937 178.297 176.600 -0.399 0.000 1.048 585 K CA 1.492 57.486 56.287 -0.488 0.000 0.930 585 K CB -1.848 30.070 32.500 -0.971 0.000 0.714 585 K HN 0.817 nan 8.250 nan 0.000 0.438 586 W N 0.309 121.573 121.300 -0.059 0.000 2.374 586 W HA -0.073 4.586 4.660 -0.001 0.000 0.288 586 W C 2.059 178.651 176.519 0.121 0.000 1.218 586 W CA 0.720 58.058 57.345 -0.011 0.000 1.245 586 W CB -0.281 29.196 29.460 0.028 0.000 1.126 586 W HN 0.081 nan 8.180 nan 0.000 0.545 587 V N -0.855 119.304 119.914 0.409 0.000 2.407 587 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 587 V C 1.998 178.356 176.094 0.439 0.000 1.041 587 V CA 2.073 64.703 62.300 0.550 0.000 1.040 587 V CB -1.031 30.942 31.823 0.250 0.000 0.671 587 V HN 0.279 nan 8.190 nan 0.000 0.455 588 H N -0.397 118.763 119.070 0.150 0.000 2.319 588 H HA -0.126 4.430 4.556 -0.001 0.000 0.299 588 H C 2.312 177.710 175.328 0.115 0.000 1.092 588 H CA 1.658 57.794 56.048 0.148 0.000 1.302 588 H CB 0.133 30.061 29.762 0.277 0.000 1.373 588 H HN 0.264 nan 8.280 nan 0.000 0.497 589 L N 0.163 121.467 121.223 0.137 0.000 2.072 589 L HA -0.157 4.182 4.340 -0.001 0.000 0.205 589 L C 2.051 178.880 176.870 -0.068 0.000 1.079 589 L CA 0.833 55.666 54.840 -0.010 0.000 0.752 589 L CB -0.292 41.689 42.059 -0.129 0.000 0.906 589 L HN 0.413 nan 8.230 nan 0.000 0.436 590 N N -1.323 117.277 118.700 -0.168 0.000 2.416 590 N HA -0.104 4.635 4.740 -0.001 0.000 0.177 590 N C 0.939 175.975 175.510 -0.789 0.000 1.036 590 N CA 0.946 53.611 53.050 -0.641 0.000 0.901 590 N CB 0.352 38.098 38.487 -1.235 0.000 0.976 590 N HN 0.451 nan 8.380 nan 0.000 0.444 591 W N 0.530 121.872 121.300 0.070 0.000 2.055 591 W HA 0.283 4.942 4.660 -0.001 0.000 0.293 591 W C 0.755 177.311 176.519 0.061 0.000 0.886 591 W CA -0.137 57.237 57.345 0.049 0.000 1.384 591 W CB 0.028 29.500 29.460 0.021 0.000 1.068 591 W HN -0.137 nan 8.180 nan 0.000 0.513 592 G N 2.132 111.091 108.800 0.264 0.000 2.804 592 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.230 592 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.230 592 G C 0.535 175.610 174.900 0.292 0.000 1.386 592 G CA 0.216 45.474 45.100 0.262 0.000 0.875 592 G HN 0.050 nan 8.290 nan 0.000 0.557 593 D N 0.145 120.705 120.400 0.266 0.000 2.149 593 D HA -0.054 4.585 4.640 -0.001 0.000 0.194 593 D C 2.564 178.868 176.300 0.007 0.000 1.001 593 D CA 1.812 55.889 54.000 0.129 0.000 0.849 593 D CB -0.303 40.564 40.800 0.111 0.000 0.939 593 D HN 0.509 nan 8.370 nan 0.000 0.449 594 E N -0.256 119.975 120.200 0.052 0.000 2.031 594 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 594 E C 2.357 178.958 176.600 0.001 0.000 0.994 594 E CA 1.065 57.482 56.400 0.030 0.000 0.800 594 E CB -1.092 28.642 29.700 0.055 0.000 0.752 594 E HN 0.574 nan 8.360 nan 0.000 0.447 595 G N 0.622 109.452 108.800 0.050 0.000 2.422 595 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 595 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 595 G C 1.810 176.626 174.900 -0.140 0.000 1.146 595 G CA 1.566 46.666 45.100 -0.001 0.000 0.769 595 G HN 0.571 nan 8.290 nan 0.000 0.547 596 L N 0.427 121.530 121.223 -0.201 0.000 2.072 596 L HA 0.370 4.710 4.340 -0.001 0.000 0.205 596 L C 3.126 179.628 176.870 -0.613 0.000 1.079 596 L CA 2.833 57.351 54.840 -0.537 0.000 0.752 596 L CB -1.862 39.752 42.059 -0.743 0.000 0.906 596 L HN 0.535 nan 8.230 nan 0.000 0.436 597 K N 0.154 120.384 120.400 -0.283 0.000 2.147 597 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 597 K C 1.845 178.457 176.600 0.020 0.000 1.049 597 K CA 1.008 57.296 56.287 0.001 0.000 0.936 597 K CB -0.617 31.916 32.500 0.056 0.000 0.722 597 K HN 0.790 nan 8.250 nan 0.000 0.446 601 R N 2.023 122.648 120.500 0.209 0.000 2.075 601 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 601 R C 1.920 178.308 176.300 0.147 0.000 1.126 601 R CA 2.111 58.291 56.100 0.134 0.000 0.963 601 R CB -0.549 29.793 30.300 0.070 0.000 0.858 601 R HN 0.277 nan 8.270 nan 0.000 0.435 602 R N 0.075 120.620 120.500 0.075 0.000 2.073 602 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 602 R C 2.223 178.641 176.300 0.196 0.000 1.134 602 R CA 2.040 58.151 56.100 0.019 0.000 0.952 602 R CB -0.440 29.719 30.300 -0.234 0.000 0.850 602 R HN 0.316 nan 8.270 nan 0.000 0.433 603 I N 0.067 120.833 120.570 0.325 0.000 2.151 603 I HA -0.357 3.813 4.170 -0.001 0.000 0.243 603 I C 2.275 178.541 176.117 0.247 0.000 1.080 603 I CA 1.695 63.204 61.300 0.348 0.000 1.339 603 I CB -0.519 37.646 38.000 0.274 0.000 1.039 603 I HN 0.303 nan 8.210 nan 0.000 0.409 604 Y N 1.850 122.215 120.300 0.108 0.000 2.128 604 Y HA -0.265 4.285 4.550 -0.001 0.000 0.284 604 Y C 2.714 178.665 175.900 0.085 0.000 1.154 604 Y CA 1.692 59.830 58.100 0.063 0.000 1.149 604 Y CB -0.246 38.221 38.460 0.012 0.000 0.976 604 Y HN -0.019 nan 8.280 nan 0.000 0.505 605 R N -1.413 119.166 120.500 0.132 0.000 2.148 605 R HA -0.148 4.192 4.340 -0.001 0.000 0.227 605 R C 2.027 178.360 176.300 0.055 0.000 1.103 605 R CA 1.387 57.513 56.100 0.044 0.000 0.983 605 R CB -0.514 29.833 30.300 0.079 0.000 0.874 605 R HN 0.568 nan 8.270 nan 0.000 0.451 606 H N -0.272 118.826 119.070 0.048 0.000 2.502 606 H HA 0.126 4.681 4.556 -0.001 0.000 0.283 606 H C 0.275 175.656 175.328 0.088 0.000 1.015 606 H CA -0.074 56.045 56.048 0.117 0.000 1.298 606 H CB 0.333 30.241 29.762 0.245 0.000 1.411 606 H HN -0.033 nan 8.280 nan 0.000 0.556 607 L N 1.862 123.148 121.223 0.106 0.000 2.395 607 L HA 0.226 4.566 4.340 -0.001 0.000 0.269 607 L C 0.285 177.113 176.870 -0.070 0.000 1.133 607 L CA -0.221 54.621 54.840 0.003 0.000 0.812 607 L CB 1.328 43.347 42.059 -0.067 0.000 1.125 607 L HN 0.206 nan 8.230 nan 0.000 0.452 608 R N 2.606 123.083 120.500 -0.039 0.000 2.560 608 R HA 0.305 4.645 4.340 -0.001 0.000 0.270 608 R C -2.308 173.952 176.300 -0.067 0.000 1.074 608 R CA -1.813 54.257 56.100 -0.051 0.000 1.140 608 R CB 0.130 30.413 30.300 -0.029 0.000 1.073 608 R HN 0.312 nan 8.270 nan 0.000 0.527 609 P HA -0.093 nan 4.420 nan 0.000 0.261 609 P C 0.515 177.806 177.300 -0.016 0.000 1.173 609 P CA 1.213 64.292 63.100 -0.035 0.000 0.760 609 P CB 0.402 32.091 31.700 -0.017 0.000 0.783 610 G N 1.849 110.650 108.800 0.001 0.000 2.195 610 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.246 610 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.246 610 G C 0.636 175.544 174.900 0.014 0.000 0.984 610 G CA -0.193 44.915 45.100 0.014 0.000 0.633 610 G HN 0.889 nan 8.290 nan 0.000 0.525 611 G N -0.555 108.239 108.800 -0.009 0.000 2.636 611 G HA2 0.715 4.674 3.960 -0.001 0.000 0.246 611 G HA3 0.715 4.674 3.960 -0.001 0.000 0.246 611 G C 0.089 174.968 174.900 -0.035 0.000 1.216 611 G CA 0.614 45.699 45.100 -0.026 0.000 0.854 611 G HN 1.719 nan 8.290 nan 0.000 0.572 612 I N 0.143 120.658 120.570 -0.091 0.000 2.730 612 I HA 0.776 4.945 4.170 -0.001 0.000 0.298 612 I C -0.787 175.246 176.117 -0.140 0.000 1.089 612 I CA -1.238 59.955 61.300 -0.179 0.000 1.041 612 I CB 1.620 39.414 38.000 -0.343 0.000 1.235 612 I HN 0.829 nan 8.210 nan 0.000 0.423 613 L N 5.349 126.510 121.223 -0.104 0.000 2.333 613 L HA 0.841 5.180 4.340 -0.001 0.000 0.280 613 L C -0.489 176.378 176.870 -0.006 0.000 1.004 613 L CA -0.825 53.998 54.840 -0.028 0.000 0.820 613 L CB 1.538 43.609 42.059 0.021 0.000 1.247 613 L HN 0.576 nan 8.230 nan 0.000 0.416 614 V N 6.267 126.180 119.914 -0.002 0.000 2.364 614 V HA 0.420 4.540 4.120 -0.001 0.000 0.272 614 V C -0.251 175.941 176.094 0.164 0.000 1.036 614 V CA -0.351 61.984 62.300 0.058 0.000 0.880 614 V CB 0.991 32.871 31.823 0.095 0.000 0.991 614 V HN 0.682 nan 8.190 nan 0.000 0.460 615 L N 4.621 126.003 121.223 0.264 0.000 2.356 615 L HA 0.576 4.916 4.340 -0.001 0.000 0.277 615 L C -0.176 176.924 176.870 0.384 0.000 0.996 615 L CA 0.119 55.144 54.840 0.308 0.000 0.822 615 L CB 1.699 43.945 42.059 0.312 0.000 1.256 615 L HN 0.744 nan 8.230 nan 0.000 0.413 616 E N 6.578 126.966 120.200 0.313 0.000 2.795 616 E HA 0.400 4.750 4.350 -0.001 0.000 0.226 616 E C -2.628 174.157 176.600 0.308 0.000 1.088 616 E CA -1.873 54.709 56.400 0.303 0.000 0.812 616 E CB 1.179 31.013 29.700 0.223 0.000 1.328 616 E HN 0.384 nan 8.360 nan 0.000 0.410 617 P HA 0.158 nan 4.420 nan 0.000 0.278 617 P C -0.878 176.614 177.300 0.321 0.000 1.238 617 P CA -0.406 62.936 63.100 0.404 0.000 0.794 617 P CB 0.826 32.852 31.700 0.544 0.000 0.955 618 Q N 2.866 122.832 119.800 0.276 0.000 2.327 618 Q HA 0.332 4.671 4.340 -0.001 0.000 0.254 618 Q C -2.027 174.136 176.000 0.272 0.000 0.952 618 Q CA -1.266 54.653 55.803 0.193 0.000 0.884 618 Q CB -0.503 28.247 28.738 0.019 0.000 1.224 618 Q HN 0.364 nan 8.270 nan 0.000 0.422 619 P HA -0.092 nan 4.420 nan 0.000 0.274 619 P C -0.108 177.371 177.300 0.298 0.000 1.231 619 P CA -0.401 62.831 63.100 0.219 0.000 0.790 619 P CB 0.474 32.274 31.700 0.166 0.000 0.951 620 W N 2.588 123.910 121.300 0.037 0.000 2.321 620 W HA -0.251 4.408 4.660 -0.001 0.000 0.306 620 W C 1.376 177.956 176.519 0.101 0.000 1.217 620 W CA 2.552 59.853 57.345 -0.073 0.000 1.257 620 W CB -1.132 28.184 29.460 -0.239 0.000 1.145 620 W HN 0.333 nan 8.180 nan 0.000 0.509 621 S N 1.060 116.949 115.700 0.315 0.000 2.393 621 S HA -0.355 4.115 4.470 -0.001 0.000 0.234 621 S C 2.271 176.926 174.600 0.092 0.000 1.064 621 S CA 2.736 61.057 58.200 0.201 0.000 1.088 621 S CB -1.398 61.892 63.200 0.150 0.000 0.939 621 S HN 0.483 nan 8.310 nan 0.000 0.448 622 S N 0.578 116.327 115.700 0.081 0.000 2.382 622 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 622 S C 1.728 176.245 174.600 -0.140 0.000 1.027 622 S CA 1.446 59.628 58.200 -0.030 0.000 0.991 622 S CB -0.772 62.391 63.200 -0.062 0.000 0.823 622 S HN 0.468 nan 8.310 nan 0.000 0.469 623 Y N 1.919 122.005 120.300 -0.356 0.000 2.081 623 Y HA -0.085 4.465 4.550 -0.001 0.000 0.280 623 Y C 2.865 178.537 175.900 -0.381 0.000 1.163 623 Y CA 0.810 58.630 58.100 -0.466 0.000 1.135 623 Y CB -1.041 36.940 38.460 -0.799 0.000 0.970 623 Y HN 0.302 nan 8.280 nan 0.000 0.498 624 G N -0.018 108.700 108.800 -0.135 0.000 2.529 624 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.219 624 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.219 624 G C 1.078 175.823 174.900 -0.259 0.000 1.177 624 G CA 1.175 46.130 45.100 -0.241 0.000 0.773 624 G HN 0.520 nan 8.290 nan 0.000 0.573 625 K N 0.135 120.444 120.400 -0.153 0.000 2.504 625 K HA 0.492 4.812 4.320 -0.001 0.000 0.278 625 K C 1.116 177.629 176.600 -0.145 0.000 1.025 625 K CA 1.381 57.596 56.287 -0.120 0.000 1.093 625 K CB -1.341 31.113 32.500 -0.077 0.000 0.873 625 K HN 1.940 nan 8.250 nan 0.000 0.483 626 R N 0.089 120.518 120.500 -0.119 0.000 3.188 626 R HA -0.096 4.244 4.340 -0.001 0.000 0.247 626 R C 1.184 177.398 176.300 -0.142 0.000 0.918 626 R CA 2.643 58.684 56.100 -0.097 0.000 0.629 626 R CB -2.945 27.332 30.300 -0.039 0.000 1.087 626 R HN 2.245 nan 8.270 nan 0.000 0.462 627 K N -0.378 119.886 120.400 -0.228 0.000 2.551 627 K HA 0.566 4.885 4.320 -0.001 0.000 0.204 627 K C 1.749 178.260 176.600 -0.148 0.000 1.033 627 K CA 1.432 57.555 56.287 -0.273 0.000 1.187 627 K CB -0.409 31.716 32.500 -0.625 0.000 0.900 627 K HN 1.857 nan 8.250 nan 0.000 0.499 628 T N -1.787 112.711 114.554 -0.093 0.000 3.337 628 T HA 0.519 4.868 4.350 -0.001 0.000 0.299 628 T C 1.865 176.548 174.700 -0.029 0.000 0.998 628 T CA 0.625 62.697 62.100 -0.046 0.000 0.948 628 T CB -0.524 68.321 68.868 -0.038 0.000 1.170 628 T HN 0.517 nan 8.240 nan 0.000 0.508 629 L N -0.162 121.045 121.223 -0.027 0.000 2.291 629 L HA 0.721 5.061 4.340 -0.001 0.000 0.214 629 L C 1.412 178.271 176.870 -0.018 0.000 1.120 629 L CA 1.740 56.572 54.840 -0.013 0.000 0.799 629 L CB -1.260 40.806 42.059 0.011 0.000 0.925 629 L HN 0.891 nan 8.230 nan 0.000 0.446 630 T N -4.121 110.420 114.554 -0.023 0.000 2.932 630 T HA 0.568 4.918 4.350 -0.001 0.000 0.318 630 T C 0.743 175.433 174.700 -0.016 0.000 1.265 630 T CA 0.638 62.722 62.100 -0.027 0.000 1.036 630 T CB 0.451 69.290 68.868 -0.048 0.000 1.209 630 T HN 0.737 nan 8.240 nan 0.000 0.484 631 E N 0.636 120.829 120.200 -0.010 0.000 2.150 631 E HA 0.125 4.475 4.350 -0.001 0.000 0.193 631 E C 2.337 178.941 176.600 0.006 0.000 0.985 631 E CA 2.607 59.010 56.400 0.005 0.000 0.814 631 E CB -1.650 28.052 29.700 0.004 0.000 0.752 631 E HN 1.212 nan 8.360 nan 0.000 0.466 632 T N 0.398 114.940 114.554 -0.020 0.000 2.701 632 T HA 0.131 4.480 4.350 -0.001 0.000 0.263 632 T C 2.457 177.137 174.700 -0.033 0.000 1.040 632 T CA 3.297 65.376 62.100 -0.035 0.000 1.147 632 T CB -0.850 67.968 68.868 -0.084 0.000 0.865 632 T HN 0.931 nan 8.240 nan 0.000 0.426 633 I N 0.657 121.198 120.570 -0.049 0.000 2.286 633 I HA 0.200 4.369 4.170 -0.001 0.000 0.248 633 I C 2.892 179.019 176.117 0.017 0.000 1.115 633 I CA 2.568 63.845 61.300 -0.039 0.000 1.392 633 I CB -2.223 35.745 38.000 -0.053 0.000 1.065 633 I HN 0.763 nan 8.210 nan 0.000 0.418 634 Y N 0.309 120.630 120.300 0.036 0.000 2.145 634 Y HA -0.064 4.485 4.550 -0.001 0.000 0.286 634 Y C 2.987 179.009 175.900 0.204 0.000 1.145 634 Y CA 3.479 61.644 58.100 0.107 0.000 1.148 634 Y CB -1.502 37.014 38.460 0.093 0.000 0.981 634 Y HN 0.657 nan 8.280 nan 0.000 0.507 635 K N 0.811 121.292 120.400 0.135 0.000 2.209 635 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 635 K C 1.901 178.585 176.600 0.140 0.000 1.048 635 K CA 2.025 58.397 56.287 0.141 0.000 0.940 635 K CB -2.234 30.313 32.500 0.078 0.000 0.729 635 K HN 1.026 nan 8.250 nan 0.000 0.451 636 N N -0.560 118.198 118.700 0.096 0.000 2.251 636 N HA -0.092 4.647 4.740 -0.001 0.000 0.181 636 N C 1.888 177.412 175.510 0.024 0.000 1.019 636 N CA 1.168 54.255 53.050 0.061 0.000 0.862 636 N CB -0.635 37.873 38.487 0.034 0.000 0.992 636 N HN 0.651 nan 8.380 nan 0.000 0.429 637 Y N 0.085 120.318 120.300 -0.111 0.000 2.181 637 Y HA -0.273 4.276 4.550 -0.001 0.000 0.284 637 Y C 1.599 177.332 175.900 -0.278 0.000 1.179 637 Y CA 2.095 60.026 58.100 -0.281 0.000 1.179 637 Y CB -0.281 37.934 38.460 -0.408 0.000 0.973 637 Y HN 0.461 nan 8.280 nan 0.000 0.519 638 Y N -1.347 118.967 120.300 0.024 0.000 2.503 638 Y HA 0.174 4.724 4.550 -0.001 0.000 0.278 638 Y C 2.594 178.477 175.900 -0.027 0.000 1.111 638 Y CA 1.052 59.138 58.100 -0.022 0.000 1.270 638 Y CB -0.510 38.011 38.460 0.101 0.000 1.063 638 Y HN 0.051 nan 8.280 nan 0.000 0.548 639 R N 0.994 121.562 120.500 0.113 0.000 2.200 639 R HA 0.203 4.542 4.340 -0.001 0.000 0.208 639 R C 0.741 177.063 176.300 0.038 0.000 1.033 639 R CA 0.475 56.620 56.100 0.075 0.000 1.000 639 R CB -1.422 28.924 30.300 0.077 0.000 0.906 639 R HN 0.306 nan 8.270 nan 0.000 0.462 640 I N 2.213 122.779 120.570 -0.005 0.000 2.664 640 I HA 0.084 4.254 4.170 -0.001 0.000 0.284 640 I C 1.567 177.704 176.117 0.034 0.000 1.154 640 I CA 0.862 62.162 61.300 0.001 0.000 1.402 640 I CB 1.379 39.269 38.000 -0.184 0.000 1.395 640 I HN 0.568 nan 8.210 nan 0.000 0.545 641 Q N 6.723 126.554 119.800 0.051 0.000 2.159 641 Q HA 0.298 4.638 4.340 -0.001 0.000 0.217 641 Q C -0.236 175.772 176.000 0.013 0.000 0.818 641 Q CA -0.164 55.639 55.803 -0.001 0.000 1.008 641 Q CB 0.655 29.388 28.738 -0.008 0.000 1.148 641 Q HN 0.575 nan 8.270 nan 0.000 0.491 642 L N 1.049 122.344 121.223 0.119 0.000 2.324 642 L HA 0.731 5.070 4.340 -0.001 0.000 0.274 642 L C -0.011 177.020 176.870 0.268 0.000 1.012 642 L CA -0.791 54.143 54.840 0.157 0.000 0.859 642 L CB 1.031 43.186 42.059 0.160 0.000 1.224 642 L HN 0.176 nan 8.230 nan 0.000 0.429 643 K N 5.164 125.571 120.400 0.012 0.000 2.154 643 K HA 0.525 4.844 4.320 -0.001 0.000 0.264 643 K C -2.163 174.128 176.600 -0.515 0.000 1.008 643 K CA -0.984 55.239 56.287 -0.107 0.000 0.937 643 K CB -0.579 31.739 32.500 -0.302 0.000 1.002 643 K HN 0.557 nan 8.250 nan 0.000 0.469 644 P HA -0.224 nan 4.420 nan 0.000 0.217 644 P C 1.642 178.427 177.300 -0.859 0.000 1.151 644 P CA 2.198 64.388 63.100 -1.517 0.000 0.849 644 P CB 0.113 31.561 31.700 -0.421 0.000 0.787 645 E N -0.788 119.167 120.200 -0.408 0.000 2.219 645 E HA -0.244 4.106 4.350 -0.001 0.000 0.198 645 E C 1.991 178.478 176.600 -0.188 0.000 0.998 645 E CA 2.074 58.342 56.400 -0.220 0.000 0.818 645 E CB -1.830 27.776 29.700 -0.157 0.000 0.741 645 E HN 0.470 nan 8.360 nan 0.000 0.477 646 Q N -1.246 118.426 119.800 -0.213 0.000 2.319 646 Q HA 0.427 4.766 4.340 -0.001 0.000 0.209 646 Q C 1.889 177.944 176.000 0.091 0.000 0.884 646 Q CA 0.422 56.194 55.803 -0.051 0.000 0.938 646 Q CB -0.457 28.273 28.738 -0.012 0.000 1.098 646 Q HN 0.595 nan 8.270 nan 0.000 0.517 647 F N 2.198 122.122 119.950 -0.043 0.000 2.091 647 F HA -0.247 4.280 4.527 -0.001 0.000 0.299 647 F C 2.786 178.434 175.800 -0.253 0.000 1.103 647 F CA 1.836 59.767 58.000 -0.114 0.000 1.228 647 F CB -1.165 37.757 39.000 -0.130 0.000 0.984 647 F HN 0.426 nan 8.300 nan 0.000 0.477 648 S N -0.287 115.361 115.700 -0.086 0.000 2.370 648 S HA -0.213 4.256 4.470 -0.001 0.000 0.226 648 S C 2.379 176.877 174.600 -0.169 0.000 1.033 648 S CA 1.450 59.497 58.200 -0.255 0.000 1.011 648 S CB -1.341 61.428 63.200 -0.719 0.000 0.852 648 S HN 0.445 nan 8.310 nan 0.000 0.457 649 S N 0.732 116.388 115.700 -0.074 0.000 2.383 649 S HA -0.045 4.424 4.470 -0.001 0.000 0.227 649 S C 1.787 176.407 174.600 0.035 0.000 1.026 649 S CA 1.374 59.577 58.200 0.005 0.000 0.981 649 S CB -0.812 62.409 63.200 0.035 0.000 0.818 649 S HN 0.570 nan 8.310 nan 0.000 0.472 650 Y N 1.770 122.034 120.300 -0.061 0.000 2.263 650 Y HA 0.132 4.682 4.550 -0.001 0.000 0.292 650 Y C 2.676 178.485 175.900 -0.152 0.000 1.130 650 Y CA 1.324 59.387 58.100 -0.062 0.000 1.179 650 Y CB -0.510 37.956 38.460 0.010 0.000 0.998 650 Y HN 0.236 nan 8.280 nan 0.000 0.532 651 L N -0.592 120.430 121.223 -0.335 0.000 2.275 651 L HA -0.036 4.303 4.340 -0.001 0.000 0.215 651 L C 2.037 178.721 176.870 -0.310 0.000 1.119 651 L CA 2.258 56.780 54.840 -0.530 0.000 0.790 651 L CB -2.141 39.364 42.059 -0.924 0.000 0.919 651 L HN 0.534 nan 8.230 nan 0.000 0.443 652 T N -2.937 111.524 114.554 -0.154 0.000 3.145 652 T HA 0.366 4.716 4.350 -0.001 0.000 0.255 652 T C 0.768 175.399 174.700 -0.115 0.000 1.039 652 T CA 0.359 62.428 62.100 -0.051 0.000 0.928 652 T CB -0.548 68.376 68.868 0.094 0.000 1.029 652 T HN 0.855 nan 8.240 nan 0.000 0.554 653 S N 1.134 116.699 115.700 -0.225 0.000 2.672 653 S HA 0.462 4.931 4.470 -0.001 0.000 0.276 653 S C -2.033 172.417 174.600 -0.250 0.000 1.207 653 S CA -1.398 56.681 58.200 -0.202 0.000 1.002 653 S CB 1.488 64.569 63.200 -0.199 0.000 0.998 653 S HN -0.112 nan 8.310 nan 0.000 0.542 654 P HA -0.069 nan 4.420 nan 0.000 0.220 654 P C 0.500 177.677 177.300 -0.206 0.000 1.144 654 P CA 1.054 64.055 63.100 -0.164 0.000 0.800 654 P CB -0.048 31.597 31.700 -0.092 0.000 0.772 655 D N -1.328 118.929 120.400 -0.240 0.000 2.144 655 D HA -0.082 4.558 4.640 -0.001 0.000 0.200 655 D C 1.845 177.956 176.300 -0.315 0.000 0.978 655 D CA 1.093 54.957 54.000 -0.227 0.000 0.833 655 D CB -0.226 40.459 40.800 -0.193 0.000 0.961 655 D HN 0.062 nan 8.370 nan 0.000 0.470 656 V N -1.414 118.206 119.914 -0.490 0.000 2.635 656 V HA 0.390 4.509 4.120 -0.001 0.000 0.233 656 V C 1.839 177.468 176.094 -0.774 0.000 1.097 656 V CA 1.224 63.227 62.300 -0.494 0.000 1.134 656 V CB 0.443 31.959 31.823 -0.511 0.000 0.841 656 V HN 0.336 nan 8.190 nan 0.000 0.496 657 G N -1.501 106.873 108.800 -0.711 0.000 2.551 657 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.186 657 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.186 657 G C 0.214 174.861 174.900 -0.423 0.000 1.002 657 G CA -0.048 44.567 45.100 -0.808 0.000 0.723 657 G HN 0.223 nan 8.290 nan 0.000 0.481 658 F N 1.979 121.801 119.950 -0.215 0.000 2.612 658 F HA 0.424 4.951 4.527 -0.001 0.000 0.389 658 F C 2.059 177.935 175.800 0.126 0.000 1.055 658 F CA 1.047 59.130 58.000 0.138 0.000 1.232 658 F CB 0.562 39.688 39.000 0.210 0.000 1.044 658 F HN 0.660 nan 8.300 nan 0.000 0.560 659 S N 0.770 116.572 115.700 0.172 0.000 2.453 659 S HA 0.386 4.856 4.470 -0.001 0.000 0.231 659 S C 1.072 175.747 174.600 0.124 0.000 1.005 659 S CA 1.192 59.463 58.200 0.120 0.000 0.949 659 S CB -0.327 62.937 63.200 0.108 0.000 0.774 659 S HN 1.311 nan 8.310 nan 0.000 0.510 660 S N -1.232 114.583 115.700 0.192 0.000 2.611 660 S HA 0.702 5.172 4.470 -0.001 0.000 0.268 660 S C -0.776 173.983 174.600 0.266 0.000 1.156 660 S CA -0.314 57.995 58.200 0.181 0.000 0.817 660 S CB 0.474 63.719 63.200 0.075 0.000 1.122 660 S HN 1.304 nan 8.310 nan 0.000 0.466 661 Y N -2.403 117.875 120.300 -0.038 0.000 2.725 661 Y HA 0.901 5.450 4.550 -0.001 0.000 0.333 661 Y C -0.625 175.166 175.900 -0.182 0.000 1.242 661 Y CA -0.130 57.775 58.100 -0.325 0.000 1.059 661 Y CB 0.350 38.218 38.460 -0.986 0.000 1.306 661 Y HN 1.409 nan 8.280 nan 0.000 0.454 662 E N 1.225 121.206 120.200 -0.365 0.000 2.380 662 E HA 0.570 4.919 4.350 -0.001 0.000 0.281 662 E C -2.460 174.145 176.600 0.007 0.000 0.999 662 E CA -0.667 55.559 56.400 -0.290 0.000 0.800 662 E CB 1.905 31.535 29.700 -0.116 0.000 1.228 662 E HN 1.035 nan 8.360 nan 0.000 0.436 663 L N 1.108 122.348 121.223 0.029 0.000 2.466 663 L HA 0.753 5.092 4.340 -0.001 0.000 0.257 663 L C 0.033 176.887 176.870 -0.027 0.000 1.189 663 L CA -0.085 54.751 54.840 -0.007 0.000 0.813 663 L CB 1.592 43.645 42.059 -0.011 0.000 1.118 663 L HN 0.628 nan 8.230 nan 0.000 0.471 677 P HA 0.566 nan 4.420 nan 0.000 0.272 677 P C -0.735 176.480 177.300 -0.141 0.000 1.223 677 P CA -0.250 62.800 63.100 -0.084 0.000 0.784 677 P CB 1.144 32.778 31.700 -0.110 0.000 0.923 678 V N 2.467 122.211 119.914 -0.285 0.000 2.604 678 V HA 0.386 4.506 4.120 -0.001 0.000 0.305 678 V C -0.749 175.157 176.094 -0.313 0.000 1.043 678 V CA -0.534 61.690 62.300 -0.127 0.000 0.888 678 V CB 1.324 33.187 31.823 0.067 0.000 0.995 678 V HN 0.455 nan 8.190 nan 0.000 0.429 679 Y N 2.544 122.940 120.300 0.161 0.000 2.536 679 Y HA 0.824 5.373 4.550 -0.001 0.000 0.347 679 Y C 0.245 176.137 175.900 -0.014 0.000 1.000 679 Y CA -0.906 57.246 58.100 0.087 0.000 1.051 679 Y CB 1.934 40.490 38.460 0.160 0.000 1.259 679 Y HN 0.669 nan 8.280 nan 0.000 0.468 680 L N 1.886 123.066 121.223 -0.072 0.000 2.322 680 L HA 0.846 5.186 4.340 -0.001 0.000 0.281 680 L C -1.551 175.025 176.870 -0.490 0.000 1.014 680 L CA -1.069 53.586 54.840 -0.308 0.000 0.815 680 L CB 0.365 42.096 42.059 -0.547 0.000 1.247 680 L HN 0.619 nan 8.230 nan 0.000 0.421 681 F N 2.062 121.817 119.950 -0.325 0.000 2.467 681 F HA 0.696 5.223 4.527 -0.001 0.000 0.336 681 F C 0.575 176.172 175.800 -0.339 0.000 1.123 681 F CA -0.629 57.243 58.000 -0.213 0.000 0.964 681 F CB 1.533 40.472 39.000 -0.102 0.000 1.136 681 F HN 0.588 nan 8.300 nan 0.000 0.447 682 H N 2.182 121.331 119.070 0.131 0.000 2.457 682 H HA 0.315 4.871 4.556 -0.001 0.000 0.335 682 H C -0.612 174.784 175.328 0.113 0.000 1.115 682 H CA -0.861 55.224 56.048 0.062 0.000 1.219 682 H CB 2.269 32.031 29.762 0.000 0.000 1.471 682 H HN 0.488 nan 8.280 nan 0.000 0.491 683 K N 1.714 122.222 120.400 0.180 0.000 2.185 683 K HA 0.496 4.815 4.320 -0.001 0.000 0.269 683 K C -0.300 176.365 176.600 0.108 0.000 0.987 683 K CA -0.699 55.678 56.287 0.151 0.000 0.865 683 K CB 1.019 33.511 32.500 -0.014 0.000 1.090 683 K HN 0.721 nan 8.250 nan 0.000 0.450 684 A N 2.658 125.549 122.820 0.118 0.000 2.531 684 A HA 0.378 4.698 4.320 -0.001 0.000 0.236 684 A C 0.433 178.041 177.584 0.041 0.000 1.062 684 A CA 0.189 52.270 52.037 0.073 0.000 0.760 684 A CB 0.166 19.211 19.000 0.075 0.000 0.995 684 A HN 0.982 nan 8.150 nan 0.000 0.501 685 R N 0.000 120.514 120.500 0.024 0.000 2.786 685 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 685 R CA 0.000 56.107 56.100 0.012 0.000 0.921 685 R CB 0.000 30.303 30.300 0.004 0.000 0.687 685 R HN 0.000 nan 8.270 nan 0.000 0.535